MMsINC Database Search


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MMsINC code: MMs00813110

Type: Ionized
Formula: C₉H₉N₂O₃-

SMILES:

O=C(NC(C(=O)[O-])C)c1cccnc1

InChI:

InChI=1/C9H10N2O3/c1-6(9(13)14)11-8(12)7-3-2-4-10-5-7/h2-6H,1H3,(H,11,12)(H,13,14)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.742 kcal/mol

Physical Properties
Molecular Weight: 193.182 g/mol	logS: -0.85637	SlogP: -1.0502	Reactive groups: 0

Topological Properties
Globularity: 0.0693967	Sterimol/B1: 2.23607	Sterimol/B2: 3.09615	Sterimol/B3: 3.90031
Sterimol/B4: 4.56878	Sterimol/L: 12.6566

Surface and Volume Properties
Accessible surface: 388.014	Positive charged surface: 226.172	Negative charged surface: 161.842	Volume: 175.5
Hydrophobic surface: 229.596	Hydrophilic surface: 158.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00813109
CHEMBRIDGE-ZINC04949293